| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4282776
Max Phase: Preclinical
Molecular Formula: C31H30ClN5O6S
Molecular Weight: 636.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(c4cccnc4)CC3)c3cc(Cl)ccc32)c(OC)c1
Standard InChI: InChI=1S/C31H30ClN5O6S/c1-41-23-9-11-28(27(19-23)42-2)44(39,40)37-26-10-8-21(32)18-25(26)31(30(37)38,24-7-5-13-34-29(24)43-3)36-16-14-35(15-17-36)22-6-4-12-33-20-22/h4-13,18-20H,14-17H2,1-3H3
Standard InChI Key: OBOOZTGDULABDR-UHFFFAOYSA-N
Associated Targets(Human)
Vasopressin V1b receptor 1301 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 636.13 | Molecular Weight (Monoisotopic): 635.1605 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.57 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.08 |
References
| 1. Geneste H, Bhowmik S, van Gaalen MM, Hornberger W, Hutchins CW, Netz A, Oost T, Unger L.. (2018) Novel, potent, selective and brain penetrant vasopressin 1b receptor antagonists., 28 (19): [PMID:30098866] [10.1016/j.bmcl.2018.07.043] |
Source
Source(1):